2-amino-4-fluorophenol

• ChemBase ID: 14984
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: c1c(cc(c(c1)O)N)F
• Canonical SMILES: Fc1ccc(c(c1)N)O
• InChI: InChI=1S/C6H6FNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2
• InChIKey: ULDFRPKVIZMKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluorophenol
• IUPAC Traditional name: 2-amino-4-fluorophenol
• Synonyms: 2-Amino-4-fluorophenol; 2-Amino-4-fluorophenol; 5-Fluoro-2-hydroxyaniline; 2-Amino-4-fluorophenol 98%; 5-氟-2-羟基苯胺; 2-氨基-4-氟苯酚

Database IDs

• CAS Number: 399-97-3
• EC Number: None
• MDL Number: MFCD00077451
• PubChem SID: 160978291
• PubChem CID: 2735917

CALCULATED PROPERTIES

• Acid pKa: 10.00674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9812827
• LogD (pH = 7.4): 0.98235524
• Log P: 0.9834565
• Molar Refractivity: 32.9557 cm^3
• Polarizability: 11.788302 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135 °C; 130-135°C; 134 - 136°C; 138-141°C
• Hydrophobicity(logP): 1.061

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6FNO

DETAILS

Sigma Aldrich - 683302

Packaging
1 g in glass bottle